GENERAL INFO
| Title: | Afidopyropen_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351799 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C33H39NO9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C27 | 1.317608 |
| O1 | C15 | 1.456853 |
| O2 | C19 | 1.435631 |
| O2 | C28 | 1.329193 |
| O3 | C18 | 1.407541 |
| O3 | H66 | 0.963763 |
| O4 | C21 | 1.413078 |
| O4 | H67 | 0.963812 |
| O5 | C23 | 1.426573 |
| O5 | C34 | 1.327956 |
| O6 | C36 | 1.340684 |
| O6 | C29 | 1.370600 |
| O7 | C28 | 1.209522 |
| O8 | C29 | 1.212853 |
| O9 | C34 | 1.209093 |
| N10 | C41 | 1.323829 |
| N10 | C43 | 1.327024 |
| C11 | C13 | 1.560851 |
| C11 | C22 | 1.538544 |
| C11 | C12 | 1.556245 |
| C11 | C17 | 1.538602 |
| C12 | C14 | 1.553966 |
| C12 | H44 | 1.097835 |
| C12 | C16 | 1.526926 |
| C13 | C21 | 1.534664 |
| C13 | C15 | 1.539928 |
| C13 | H45 | 1.099732 |
| C14 | C19 | 1.540340 |
| C14 | C24 | 1.533894 |
| C14 | C23 | 1.535508 |
| C15 | C25 | 1.521996 |
| C15 | C18 | 1.538020 |
| C16 | H46 | 1.094445 |
| C16 | C18 | 1.521030 |
| C16 | H47 | 1.091413 |
| C17 | C20 | 1.522886 |
| C17 | H48 | 1.095871 |
| C17 | H49 | 1.092591 |
| C18 | H50 | 1.096226 |
| C19 | C20 | 1.514936 |
| C19 | H51 | 1.092691 |
| C20 | H52 | 1.092593 |
| C20 | H53 | 1.092954 |
| C21 | H54 | 1.096685 |
| C21 | C26 | 1.503155 |
| C22 | H56 | 1.088217 |
| C22 | H55 | 1.084629 |
| C22 | H57 | 1.088675 |
| C23 | H59 | 1.092614 |
| C23 | H58 | 1.090975 |
| C24 | H61 | 1.090364 |
| C24 | H62 | 1.086572 |
| C24 | H60 | 1.091596 |
| C25 | H63 | 1.088086 |
| C25 | H65 | 1.087696 |
| C25 | H64 | 1.090456 |
| C26 | C29 | 1.424891 |
| C26 | C27 | 1.365786 |
| C27 | C31 | 1.427274 |
| C28 | C30 | 1.475541 |
| C30 | H68 | 1.082181 |
| C30 | C33 | 1.511081 |
| C30 | C32 | 1.506044 |
| C31 | H69 | 1.080425 |
| C31 | C36 | 1.346029 |
| C32 | C33 | 1.480158 |
| C32 | H70 | 1.082218 |
| C32 | H71 | 1.081772 |
| C33 | H72 | 1.081820 |
| C33 | H73 | 1.082407 |
| C34 | C35 | 1.476056 |
| C35 | H74 | 1.081989 |
| C35 | C38 | 1.507993 |
| C35 | C37 | 1.509662 |
| C36 | C39 | 1.463156 |
| C37 | H76 | 1.081757 |
| C37 | H75 | 1.081789 |
| C37 | C38 | 1.481136 |
| C38 | H77 | 1.081633 |
| C38 | H78 | 1.081850 |
| C39 | C41 | 1.396206 |
| C39 | C40 | 1.393288 |
| C40 | H79 | 1.082503 |
| C40 | C42 | 1.381805 |
| C41 | H80 | 1.083688 |
| C42 | H81 | 1.081135 |
| C42 | C43 | 1.386594 |
| C43 | H82 | 1.084070 |
Solvation input
| CPCM Dielectric | -0.06659962Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2013.01092777 | Eh |
| Nuclear Repulsion | 5453.67555136 | Eh |
| Electronic Energy | -7466.68647913 | Eh |
| One Electron Energy | -13599.71402971 | Eh |
| Two Electron Energy | 6133.02755058 | Eh |
| Potential Energy | -4017.23876971 | Eh |
| Kinetic Energy | 2004.22784194 | Eh |
| Virial Ratio | 2.00438228 | |
| Dispersion correction | -0.055233324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.45040 | -41.13661 | 0.31379 |
| y | 10.56181 | -10.47849 | 0.08332 |
| z | -8.96297 | 6.85985 | -2.10312 |
| μ [Debye] | 5.40903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.01092777 | Eh |
| Final Single Point Energy | -2013.0661611 | |
| CPCM Dielectric | -0.06659962 | Eh |
| Nuclear Repulsion | 5453.67555136 | Eh |
| Dispersion correction | -0.055233324 | Eh |
Report data
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